T40

5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one

Created:	2014-07-28
Last modified:	2015-07-07

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1 entries where T40 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	12

2D diagram of T40

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Chemical Component Summary
Name	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
Formula	C₂₁ H₂₃ N₃ O
Molecular Weight	333.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
Canonical SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
InChI	InChI	1.03	InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKey	InChI	1.03	ZZCWXOKQTXSKMI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3764967
PubChem	71737385
ChEMBL	CHEMBL3764967

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.